Table of Contents
ScriptingExamples/pw_filters.tcl

Generated from pw_filters.tcl with ROBODoc v3.2.4 on Wed May 25 16:04:51 2005

---

ScriptingExamples/pw_filters.tcl

NAME

 pw_filters.tcl -- check PWscf I/O filters

USAGE

 xcrysden --script pw_filters.tcl

COPYRIGHT

 Anton Kokalj (C) 2004

PURPOSE

 This is a multiScript that tests the PWscf I/O filters. It uses a multiScript
 utility (see example: multiScript.tcl for more detail).

AUTHOR

 Anton Kokalj

CREATION DATE

 Sometime in February 2004
 

SOURCE

    scripting::multiScript {
    
        # ------------------------------------------------------------------------
        # This is the MAJOR script 
        #
        # It opens files, one at a time
        # ------------------------------------------------------------------------
    
        global env
    
        chdir [file join $env(XCRYSDEN_TOPDIR) examples PWSCF_files]
    
        # PWscf input version < 1.2
        scripting::exec scripting::filter::pwscfInput EthAl001-2x2.inp 2 {
            1 13   2 6   3 1 
        }
        # PWscf input version >= 1.2
        scripting::exec scripting::filter::pwscfInput CH3Rh111.inp 2
        
        
        # PWscf output version < 1.2
        scripting::exec scripting::filter::pwscfOutput -lc EthAl001-2x2.out 2 {
            1 13   2 6   3 1 
        }
        # PWscf output version >= 1.2
        scripting::exec scripting::filter::pwscfOutput -lc CH3Rh111.out 2
    
    } {
    
        # ------------------------------------------------------------------------
        # This is the MINOR script
        #
        # It setup a given structure
        # ------------------------------------------------------------------------
    
    
        # ------------------------------------------------------------------------
        # display the structure in appropriate display-mode
        # ------------------------------------------------------------------------
        
        scripting::lighting On
        scripting::displayMode3D spacefill
    
        # ------------------------------------------------------------------------
        # zoom and rotate the structure 
        # ------------------------------------------------------------------------
    
        scripting::zoom   0.4
        scripting::rotate x +60 
        scripting::rotate y +20 
    
        # ------------------------------------------------------------------------
        # display 3x3x1 cell
        # ------------------------------------------------------------------------
        scripting::buildCrystal 3 3 1
        update
    
        # be alive for 5 seconds
        DisplayUpdateWidget dialog "Example will be alive for 5 seconds."
        after 5000 {exit 0}
    }